(2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C21H24N6O2S — CID 135319632

About (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 135319632) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 135319632
• Molecular Formula: C21H24N6O2S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.17
• IUPAC Name: (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• SMILES: CN1CC(Oc2ncnc3nc(N4CCC[C@@H]4C(=O)NCc4ccccc4)sc23)C1
• InChI: InChI=1S/C21H24N6O2S/c1-26-11-15(12-26)29-20-17-18(23-13-24-20)25-21(30-17)27-9-5-8-16(27)19(28)22-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H,22,28)/t16-/m1/s1
• InChIKey: PLJGXSLJYNAJAK-MRXNPFEDSA-N
• XLogP: 2.06
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 135319632) is (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is CN1CC(Oc2ncnc3nc(N4CCC[C@@H]4C(=O)NCc4ccccc4)sc23)C1.

What is the InChIKey of (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is PLJGXSLJYNAJAK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-26-11-15(12-26)29-20-17-18(23-13-24-20)25-21(30-17)27-9-5-8-16(27)19(28)22-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3,(H,22,28)/t16-/m1/s1.

What are the key properties of (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

(2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-1-[7-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135319632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).